10.1021/acs.jctc.9b00912.s001 Jianbo Zhao Jianbo Zhao Scott D. Kennedy Scott D. Kennedy Kyle D. Berger Kyle D. Berger Douglas H. Turner Douglas H. Turner Nuclear Magnetic Resonance of Single-Stranded RNAs and DNAs of CAAU and UCAAUC as Benchmarks for Molecular Dynamics Simulations American Chemical Society 2020 BSC 1 Accurate methods acid UCAAUC Molecular Dynamics Simulations RNA progress DNA Single-Stranded RNAs Suitable approximations CAAU ROC-RNA resonance spectra dynamics simulations AMBER force fields OL 3 2020-02-14 22:29:55 Journal contribution https://acs.figshare.com/articles/journal_contribution/Nuclear_Magnetic_Resonance_of_Single-Stranded_RNAs_and_DNAs_of_CAAU_and_UCAAUC_as_Benchmarks_for_Molecular_Dynamics_Simulations/11857995 RNA and DNA are rapidly emerging as targets for therapeutics and as potential frameworks for nanotechnology. Accurate methods for predicting and designing structures and dynamics of nucleic acids would accelerate progress in these and other applications. Suitable approximations for modeling nucleic acids are being developed but require validation against disparate experimental observations. Here, nuclear magnetic resonance spectra for RNA and DNA single strands, CAAU and UCAAUC, are used as benchmarks to test molecular dynamics simulations with AMBER force fields OL3 and ROC-RNA for RNA and BSC1 for DNA. A detailed scheme for making comparisons is also presented. The results reflect recent progress in approximations and reveal remaining challenges.